Compound Detail

CHEMBL2180251

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Cc1ccc2oc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2180251
Phase	Preclinical
Structure Type	MOL
InChI Key	MLWYWGHZOHABMH-SIKLNZKXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.5

MW (Da)

3.57

ALogP

HBA

HBD

58.4

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.3

EC50 1 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	8.3	8.3	5.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	EC50	7.05	7.05	90.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	6.21	6.21	620.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	5.0	nM	8.3	Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cell...	23126648
Neuronal acetylcholine receptor subunit alpha-7	EC50	=	90.0	nM	7.05	Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patc...	23126648
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	620.0	nM	6.21	Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes	23126648

PubMed	DOI	Target Context	# Activities
23126648	10.1021/jm301048a	Neuronal acetylcholine receptor subunit alpha-7	3
23126648	10.1021/jm301048a	Neuronal acetylcholine receptor; alpha4/beta2	1

Data from ChEMBL 36 via Core Engine